LCOV - code coverage report
Current view: top level - src - rpa_communication.F (source / functions) Hit Total Coverage
Test: CP2K Regtests (git:2fce0f8) Lines: 173 230 75.2 %
Date: 2024-12-21 06:28:57 Functions: 2 4 50.0 %

          Line data    Source code
       1             : !--------------------------------------------------------------------------------------------------!
       2             : !   CP2K: A general program to perform molecular dynamics simulations                              !
       3             : !   Copyright 2000-2024 CP2K developers group <https://cp2k.org>                                   !
       4             : !                                                                                                  !
       5             : !   SPDX-License-Identifier: GPL-2.0-or-later                                                      !
       6             : !--------------------------------------------------------------------------------------------------!
       7             : 
       8             : ! **************************************************************************************************
       9             : !> \brief Auxiliary routines necessary to redistribute an fm_matrix from a
      10             : !>        given blacs_env to another
      11             : !> \par History
      12             : !>      12.2012 created [Mauro Del Ben]
      13             : ! **************************************************************************************************
      14             : MODULE rpa_communication
      15             :    USE cp_blacs_env,                    ONLY: cp_blacs_env_create,&
      16             :                                               cp_blacs_env_release,&
      17             :                                               cp_blacs_env_type
      18             :    USE cp_dbcsr_api,                    ONLY: dbcsr_type,&
      19             :                                               dbcsr_type_no_symmetry
      20             :    USE cp_dbcsr_operations,             ONLY: copy_fm_to_dbcsr,&
      21             :                                               cp_dbcsr_m_by_n_from_template
      22             :    USE cp_fm_struct,                    ONLY: cp_fm_struct_create,&
      23             :                                               cp_fm_struct_release,&
      24             :                                               cp_fm_struct_type
      25             :    USE cp_fm_types,                     ONLY: cp_fm_create,&
      26             :                                               cp_fm_get_info,&
      27             :                                               cp_fm_release,&
      28             :                                               cp_fm_set_all,&
      29             :                                               cp_fm_type
      30             :    USE group_dist_types,                ONLY: create_group_dist,&
      31             :                                               get_group_dist,&
      32             :                                               group_dist_d1_type,&
      33             :                                               release_group_dist
      34             :    USE kinds,                           ONLY: dp
      35             :    USE message_passing,                 ONLY: mp_para_env_type,&
      36             :                                               mp_request_null,&
      37             :                                               mp_request_type,&
      38             :                                               mp_waitall
      39             :    USE mp2_ri_grad_util,                ONLY: fm2array,&
      40             :                                               prepare_redistribution
      41             :    USE mp2_types,                       ONLY: integ_mat_buffer_type
      42             :    USE util,                            ONLY: get_limit
      43             : #include "./base/base_uses.f90"
      44             : 
      45             :    IMPLICIT NONE
      46             : 
      47             :    PRIVATE
      48             : 
      49             :    TYPE index_map
      50             :       INTEGER, DIMENSION(:, :), ALLOCATABLE :: map
      51             :    END TYPE
      52             : 
      53             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_communication'
      54             : 
      55             :    PUBLIC :: gamma_fm_to_dbcsr, &
      56             :              communicate_buffer
      57             : 
      58             : CONTAINS
      59             : 
      60             : ! **************************************************************************************************
      61             : !> \brief Redistribute RPA-AXK Gamma_3 density matrices: from fm to dbcsr
      62             : !> \param fm_mat_Gamma_3 ... ia*dime_RI sized density matrix (fm type on para_env_RPA)
      63             : !> \param dbcsr_Gamma_3 ...  redistributed Gamma_3 (dbcsr array): dimen_RI of i*a: i*a on subgroup, L distributed in RPA_group
      64             : !> \param para_env_RPA ...
      65             : !> \param para_env_sub ...
      66             : !> \param homo ...
      67             : !> \param virtual ...
      68             : !> \param mo_coeff_o ...   dbcsr on a subgroup
      69             : !> \param ngroup ...
      70             : !> \param my_group_L_start ...
      71             : !> \param my_group_L_end ...
      72             : !> \param my_group_L_size ...
      73             : !> \author Vladimir Rybkin, 07/2016
      74             : ! **************************************************************************************************
      75           2 :    SUBROUTINE gamma_fm_to_dbcsr(fm_mat_Gamma_3, dbcsr_Gamma_3, para_env_RPA, para_env_sub, &
      76             :                                 homo, virtual, mo_coeff_o, ngroup, my_group_L_start, my_group_L_end, &
      77             :                                 my_group_L_size)
      78             :       TYPE(cp_fm_type), INTENT(INOUT)                    :: fm_mat_Gamma_3
      79             :       TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:)        :: dbcsr_Gamma_3
      80             :       TYPE(mp_para_env_type), INTENT(IN)                 :: para_env_RPA
      81             :       TYPE(mp_para_env_type), INTENT(IN), POINTER        :: para_env_sub
      82             :       INTEGER, INTENT(IN)                                :: homo, virtual
      83             :       TYPE(dbcsr_type), INTENT(INOUT)                    :: mo_coeff_o
      84             :       INTEGER, INTENT(IN)                                :: ngroup, my_group_L_start, &
      85             :                                                             my_group_L_end, my_group_L_size
      86             : 
      87             :       CHARACTER(LEN=*), PARAMETER                        :: routineN = 'gamma_fm_to_dbcsr'
      88             : 
      89             :       INTEGER :: dimen_ia, dummy_proc, handle, i_global, i_local, iaia, iib, iii, itmp(2), &
      90             :          j_global, j_local, jjb, jjj, kkb, my_ia_end, my_ia_size, my_ia_start, mypcol, myprow, &
      91             :          ncol_local, npcol, nprow, nrow_local, number_of_rec, number_of_send, proc_receive, &
      92             :          proc_send, proc_shift, rec_counter, rec_iaia_end, rec_iaia_size, rec_iaia_start, &
      93             :          rec_pcol, rec_prow, ref_send_pcol, ref_send_prow, send_counter, send_pcol, send_prow, &
      94             :          size_rec_buffer, size_send_buffer
      95           2 :       INTEGER, ALLOCATABLE, DIMENSION(:)                 :: iii_vet, map_rec_size, map_send_size
      96           2 :       INTEGER, ALLOCATABLE, DIMENSION(:, :)              :: grid_2_mepos, grid_ref_2_send_pos, &
      97           2 :                                                             group_grid_2_mepos, indices_map_my, &
      98           2 :                                                             mepos_2_grid, mepos_2_grid_group
      99           2 :       INTEGER, DIMENSION(:), POINTER                     :: col_indices, row_indices
     100             :       REAL(KIND=dp)                                      :: part_ia
     101           2 :       REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :)        :: Gamma_2D
     102             :       TYPE(cp_blacs_env_type), POINTER                   :: blacs_env
     103             :       TYPE(cp_fm_struct_type), POINTER                   :: fm_struct
     104             :       TYPE(cp_fm_type)                                   :: fm_ia
     105           2 :       TYPE(group_dist_d1_type)                           :: gd_ia
     106           2 :       TYPE(index_map), ALLOCATABLE, DIMENSION(:)         :: indices_rec
     107             :       TYPE(integ_mat_buffer_type), ALLOCATABLE, &
     108           2 :          DIMENSION(:)                                    :: buffer_rec, buffer_send
     109           2 :       TYPE(mp_request_type), ALLOCATABLE, DIMENSION(:)   :: req_send
     110             : 
     111           2 :       CALL timeset(routineN, handle)
     112             : 
     113           2 :       dimen_ia = virtual*homo
     114             : 
     115             :       ! Prepare sizes for a 2D array
     116           2 :       CALL create_group_dist(gd_ia, para_env_sub%num_pe, dimen_ia)
     117           2 :       CALL get_group_dist(gd_ia, para_env_sub%mepos, my_ia_start, my_ia_end, my_ia_size)
     118             : 
     119             :       ! Make a 2D array intermediate
     120             : 
     121             :       CALL prepare_redistribution(para_env_RPA, para_env_sub, ngroup, &
     122             :                                   group_grid_2_mepos, mepos_2_grid_group)
     123             : 
     124             :       ! fm_mat_Gamma_3 is released here
     125             :       CALL fm2array(Gamma_2D, my_ia_size, my_ia_start, my_ia_end, &
     126             :                     my_group_L_size, my_group_L_start, my_group_L_end, &
     127             :                     group_grid_2_mepos, mepos_2_grid_group, &
     128             :                     para_env_sub%num_pe, ngroup, &
     129           2 :                     fm_mat_Gamma_3)
     130             : 
     131             :       ! create sub blacs env
     132           2 :       NULLIFY (blacs_env)
     133           2 :       CALL cp_blacs_env_create(blacs_env=blacs_env, para_env=para_env_sub)
     134             : 
     135             :       ! create the fm_ia buffer matrix
     136           2 :       NULLIFY (fm_struct)
     137             :       CALL cp_fm_struct_create(fm_struct, context=blacs_env, nrow_global=homo, &
     138           2 :                                ncol_global=virtual, para_env=para_env_sub)
     139           2 :       CALL cp_fm_create(fm_ia, fm_struct, name="fm_ia")
     140             : 
     141             :       ! release structure
     142           2 :       CALL cp_fm_struct_release(fm_struct)
     143             :       ! release blacs_env
     144           2 :       CALL cp_blacs_env_release(blacs_env)
     145             : 
     146             :       ! get array information
     147             :       CALL cp_fm_get_info(matrix=fm_ia, &
     148             :                           nrow_local=nrow_local, &
     149             :                           ncol_local=ncol_local, &
     150             :                           row_indices=row_indices, &
     151           2 :                           col_indices=col_indices)
     152           2 :       myprow = fm_ia%matrix_struct%context%mepos(1)
     153           2 :       mypcol = fm_ia%matrix_struct%context%mepos(2)
     154           2 :       nprow = fm_ia%matrix_struct%context%num_pe(1)
     155           2 :       npcol = fm_ia%matrix_struct%context%num_pe(2)
     156             : 
     157             :       ! 0) create array containing the processes position and supporting infos
     158           8 :       ALLOCATE (grid_2_mepos(0:nprow - 1, 0:npcol - 1))
     159           6 :       grid_2_mepos = 0
     160           6 :       ALLOCATE (mepos_2_grid(2, 0:para_env_sub%num_pe - 1))
     161             :       ! fill the info array
     162           2 :       grid_2_mepos(myprow, mypcol) = para_env_sub%mepos
     163             :       ! sum infos
     164           2 :       CALL para_env_sub%sum(grid_2_mepos)
     165           6 :       CALL para_env_sub%allgather([myprow, mypcol], mepos_2_grid)
     166             : 
     167             :       ! loop over local index range and define the sending map
     168           6 :       ALLOCATE (map_send_size(0:para_env_sub%num_pe - 1))
     169           4 :       map_send_size = 0
     170           2 :       dummy_proc = 0
     171         154 :       DO iaia = my_ia_start, my_ia_end
     172         152 :          i_global = (iaia - 1)/virtual + 1
     173         152 :          j_global = MOD(iaia - 1, virtual) + 1
     174         152 :          send_prow = fm_ia%matrix_struct%g2p_row(i_global)
     175         152 :          send_pcol = fm_ia%matrix_struct%g2p_col(j_global)
     176         152 :          proc_send = grid_2_mepos(send_prow, send_pcol)
     177         154 :          map_send_size(proc_send) = map_send_size(proc_send) + 1
     178             :       END DO
     179             : 
     180             :       ! loop over local data of fm_ia and define the receiving map
     181           6 :       ALLOCATE (map_rec_size(0:para_env_sub%num_pe - 1))
     182           4 :       map_rec_size = 0
     183           2 :       part_ia = REAL(dimen_ia, KIND=dp)/REAL(para_env_sub%num_pe, KIND=dp)
     184             : 
     185          10 :       DO iiB = 1, nrow_local
     186           8 :          i_global = row_indices(iiB)
     187         162 :          DO jjB = 1, ncol_local
     188         152 :             j_global = col_indices(jjB)
     189         152 :             iaia = (i_global - 1)*virtual + j_global
     190         152 :             proc_receive = INT(REAL(iaia - 1, KIND=dp)/part_ia)
     191         152 :             proc_receive = MAX(0, proc_receive)
     192         152 :             proc_receive = MIN(proc_receive, para_env_sub%num_pe - 1)
     193             :             DO
     194         152 :                itmp = get_limit(dimen_ia, para_env_sub%num_pe, proc_receive)
     195         152 :                IF (iaia >= itmp(1) .AND. iaia <= itmp(2)) EXIT
     196           0 :                IF (iaia < itmp(1)) proc_receive = proc_receive - 1
     197         152 :                IF (iaia > itmp(2)) proc_receive = proc_receive + 1
     198             :             END DO
     199         160 :             map_rec_size(proc_receive) = map_rec_size(proc_receive) + 1
     200             :          END DO
     201             :       END DO
     202             : 
     203             :       ! allocate the buffer for sending data
     204           2 :       number_of_send = 0
     205           2 :       DO proc_shift = 1, para_env_sub%num_pe - 1
     206           0 :          proc_send = MODULO(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
     207           2 :          IF (map_send_size(proc_send) > 0) THEN
     208           0 :             number_of_send = number_of_send + 1
     209             :          END IF
     210             :       END DO
     211             :       ! allocate the structure that will hold the messages to be sent
     212           4 :       ALLOCATE (buffer_send(number_of_send))
     213             :       ! and the map from the grid of processess to the message position
     214           6 :       ALLOCATE (grid_ref_2_send_pos(0:nprow - 1, 0:npcol - 1))
     215           6 :       grid_ref_2_send_pos = 0
     216             :       ! finally allocate each message
     217           2 :       send_counter = 0
     218           2 :       DO proc_shift = 1, para_env_sub%num_pe - 1
     219           0 :          proc_send = MODULO(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
     220           0 :          size_send_buffer = map_send_size(proc_send)
     221           2 :          IF (map_send_size(proc_send) > 0) THEN
     222           0 :             send_counter = send_counter + 1
     223             :             ! allocate the sending buffer (msg)
     224           0 :             ALLOCATE (buffer_send(send_counter)%msg(size_send_buffer))
     225           0 :             buffer_send(send_counter)%proc = proc_send
     226             :             ! get the pointer to prow, pcol of the process that has
     227             :             ! to receive this message
     228           0 :             ref_send_prow = mepos_2_grid(1, proc_send)
     229           0 :             ref_send_pcol = mepos_2_grid(2, proc_send)
     230             :             ! save the rank of the process that has to receive this message
     231           0 :             grid_ref_2_send_pos(ref_send_prow, ref_send_pcol) = send_counter
     232             :          END IF
     233             :       END DO
     234             : 
     235             :       ! allocate the buffer for receiving data
     236             :       number_of_rec = 0
     237           2 :       DO proc_shift = 1, para_env_sub%num_pe - 1
     238           0 :          proc_receive = MODULO(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
     239           2 :          IF (map_rec_size(proc_receive) > 0) THEN
     240           0 :             number_of_rec = number_of_rec + 1
     241             :          END IF
     242             :       END DO
     243             : 
     244             :       ! allocate the structure that will hold the messages to be received
     245             :       ! and relative indeces
     246           4 :       ALLOCATE (buffer_rec(number_of_rec))
     247           4 :       ALLOCATE (indices_rec(number_of_rec))
     248             :       ! finally allocate each message and fill the array of indeces
     249           2 :       rec_counter = 0
     250           2 :       DO proc_shift = 1, para_env_sub%num_pe - 1
     251           0 :          proc_receive = MODULO(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
     252           0 :          size_rec_buffer = map_rec_size(proc_receive)
     253           2 :          IF (map_rec_size(proc_receive) > 0) THEN
     254           0 :             rec_counter = rec_counter + 1
     255             :             ! prepare the buffer for receive
     256           0 :             ALLOCATE (buffer_rec(rec_counter)%msg(size_rec_buffer))
     257           0 :             buffer_rec(rec_counter)%proc = proc_receive
     258             :             ! create the indices array
     259           0 :             ALLOCATE (indices_rec(rec_counter)%map(2, size_rec_buffer))
     260           0 :             indices_rec(rec_counter)%map = 0
     261           0 :             CALL get_group_dist(gd_ia, proc_receive, rec_iaia_start, rec_iaia_end, rec_iaia_size)
     262           0 :             iii = 0
     263           0 :             DO iaia = rec_iaia_start, rec_iaia_end
     264           0 :                i_global = (iaia - 1)/virtual + 1
     265           0 :                j_global = MOD(iaia - 1, virtual) + 1
     266           0 :                rec_prow = fm_ia%matrix_struct%g2p_row(i_global)
     267           0 :                rec_pcol = fm_ia%matrix_struct%g2p_col(j_global)
     268           0 :                IF (grid_2_mepos(rec_prow, rec_pcol) /= para_env_sub%mepos) CYCLE
     269           0 :                iii = iii + 1
     270           0 :                i_local = fm_ia%matrix_struct%g2l_row(i_global)
     271           0 :                j_local = fm_ia%matrix_struct%g2l_col(j_global)
     272           0 :                indices_rec(rec_counter)%map(1, iii) = i_local
     273           0 :                indices_rec(rec_counter)%map(2, iii) = j_local
     274             :             END DO
     275             :          END IF
     276             :       END DO
     277             : 
     278             :       ! and create the index map for my local data
     279           2 :       IF (map_rec_size(para_env_sub%mepos) > 0) THEN
     280           2 :          size_rec_buffer = map_rec_size(para_env_sub%mepos)
     281           6 :          ALLOCATE (indices_map_my(2, size_rec_buffer))
     282         458 :          indices_map_my = 0
     283             :          iii = 0
     284         154 :          DO iaia = my_ia_start, my_ia_end
     285         152 :             i_global = (iaia - 1)/virtual + 1
     286         152 :             j_global = MOD(iaia - 1, virtual) + 1
     287         152 :             rec_prow = fm_ia%matrix_struct%g2p_row(i_global)
     288         152 :             rec_pcol = fm_ia%matrix_struct%g2p_col(j_global)
     289         152 :             IF (grid_2_mepos(rec_prow, rec_pcol) /= para_env_sub%mepos) CYCLE
     290         152 :             iii = iii + 1
     291         152 :             i_local = fm_ia%matrix_struct%g2l_row(i_global)
     292         152 :             j_local = fm_ia%matrix_struct%g2l_col(j_global)
     293         152 :             indices_map_my(1, iii) = i_local
     294         154 :             indices_map_my(2, iii) = j_local
     295             :          END DO
     296             :       END IF
     297             : 
     298             :       ! Allocate dbcsr_Gamma_3
     299          89 :       ALLOCATE (dbcsr_Gamma_3(my_group_L_size))
     300             : 
     301             :       ! auxiliary vector of indices for the send buffer
     302           4 :       ALLOCATE (iii_vet(number_of_send))
     303             :       ! vector for the send requests
     304           4 :       ALLOCATE (req_send(number_of_send))
     305             :       ! loop over auxiliary basis function and redistribute into a fm
     306             :       ! and then compy the fm into a dbcsr matrix
     307             : 
     308             :       !DO kkB = 1, ncol_local
     309          85 :       DO kkB = 1, my_group_L_size
     310             :          ! zero the matries of the buffers and post the messages to be received
     311          83 :          CALL cp_fm_set_all(matrix=fm_ia, alpha=0.0_dp)
     312          83 :          rec_counter = 0
     313          83 :          DO proc_shift = 1, para_env_sub%num_pe - 1
     314           0 :             proc_receive = MODULO(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
     315          83 :             IF (map_rec_size(proc_receive) > 0) THEN
     316           0 :                rec_counter = rec_counter + 1
     317           0 :                buffer_rec(rec_counter)%msg = 0.0_dp
     318             :                CALL para_env_sub%irecv(buffer_rec(rec_counter)%msg, proc_receive, &
     319           0 :                                        buffer_rec(rec_counter)%msg_req)
     320             :             END IF
     321             :          END DO
     322             :          ! fill the sending buffer and send the messages
     323          83 :          DO send_counter = 1, number_of_send
     324          83 :             buffer_send(send_counter)%msg = 0.0_dp
     325             :          END DO
     326          83 :          iii_vet = 0
     327             :          jjj = 0
     328        6391 :          DO iaia = my_ia_start, my_ia_end
     329        6308 :             i_global = (iaia - 1)/virtual + 1
     330        6308 :             j_global = MOD(iaia - 1, virtual) + 1
     331        6308 :             send_prow = fm_ia%matrix_struct%g2p_row(i_global)
     332        6308 :             send_pcol = fm_ia%matrix_struct%g2p_col(j_global)
     333        6308 :             proc_send = grid_2_mepos(send_prow, send_pcol)
     334             :             ! we don't need to send to ourselves
     335        6391 :             IF (grid_2_mepos(send_prow, send_pcol) == para_env_sub%mepos) THEN
     336             :                ! filling fm_ia with local data
     337        6308 :                jjj = jjj + 1
     338        6308 :                i_local = indices_map_my(1, jjj)
     339        6308 :                j_local = indices_map_my(2, jjj)
     340             :                fm_ia%local_data(i_local, j_local) = &
     341        6308 :                   Gamma_2D(iaia - my_ia_start + 1, kkB)
     342             : 
     343             :             ELSE
     344           0 :                send_counter = grid_ref_2_send_pos(send_prow, send_pcol)
     345           0 :                iii_vet(send_counter) = iii_vet(send_counter) + 1
     346           0 :                iii = iii_vet(send_counter)
     347             :                buffer_send(send_counter)%msg(iii) = &
     348           0 :                   Gamma_2D(iaia - my_ia_start + 1, kkB)
     349             :             END IF
     350             :          END DO
     351          83 :          req_send = mp_request_null
     352          83 :          send_counter = 0
     353          83 :          DO proc_shift = 1, para_env_sub%num_pe - 1
     354           0 :             proc_send = MODULO(para_env_sub%mepos + proc_shift, para_env_sub%num_pe)
     355          83 :             IF (map_send_size(proc_send) > 0) THEN
     356           0 :                send_counter = send_counter + 1
     357             :                CALL para_env_sub%isend(buffer_send(send_counter)%msg, proc_send, &
     358           0 :                                        buffer_send(send_counter)%msg_req)
     359           0 :                req_send(send_counter) = buffer_send(send_counter)%msg_req
     360             :             END IF
     361             :          END DO
     362             : 
     363             :          ! receive the messages and fill the fm_ia
     364          83 :          rec_counter = 0
     365          83 :          DO proc_shift = 1, para_env_sub%num_pe - 1
     366           0 :             proc_receive = MODULO(para_env_sub%mepos - proc_shift, para_env_sub%num_pe)
     367           0 :             size_rec_buffer = map_rec_size(proc_receive)
     368          83 :             IF (map_rec_size(proc_receive) > 0) THEN
     369           0 :                rec_counter = rec_counter + 1
     370             :                ! wait for the message
     371           0 :                CALL buffer_rec(rec_counter)%msg_req%wait()
     372           0 :                DO iii = 1, size_rec_buffer
     373           0 :                   i_local = indices_rec(rec_counter)%map(1, iii)
     374           0 :                   j_local = indices_rec(rec_counter)%map(2, iii)
     375           0 :                   fm_ia%local_data(i_local, j_local) = buffer_rec(rec_counter)%msg(iii)
     376             :                END DO
     377             :             END IF
     378             :          END DO
     379             : 
     380             :          ! wait all
     381          83 :          CALL mp_waitall(req_send(:))
     382             : 
     383             :          ! now create the DBCSR matrix and copy fm_ia into it
     384             :          CALL cp_dbcsr_m_by_n_from_template(dbcsr_Gamma_3(kkB), template=mo_coeff_o, &
     385          83 :                                             m=homo, n=virtual, sym=dbcsr_type_no_symmetry)
     386          85 :          CALL copy_fm_to_dbcsr(fm_ia, dbcsr_Gamma_3(kkB), keep_sparsity=.FALSE.)
     387             : 
     388             :       END DO
     389             : 
     390             :       ! Deallocate memory
     391             : 
     392           2 :       DEALLOCATE (Gamma_2d)
     393           2 :       DEALLOCATE (iii_vet)
     394           2 :       DEALLOCATE (req_send)
     395           2 :       IF (map_rec_size(para_env_sub%mepos) > 0) THEN
     396           2 :          DEALLOCATE (indices_map_my)
     397             :       END IF
     398           2 :       DO rec_counter = 1, number_of_rec
     399           0 :          DEALLOCATE (indices_rec(rec_counter)%map)
     400           2 :          DEALLOCATE (buffer_rec(rec_counter)%msg)
     401             :       END DO
     402           2 :       DEALLOCATE (indices_rec)
     403           2 :       DEALLOCATE (buffer_rec)
     404           2 :       DO send_counter = 1, number_of_send
     405           2 :          DEALLOCATE (buffer_send(send_counter)%msg)
     406             :       END DO
     407           2 :       DEALLOCATE (buffer_send)
     408           2 :       DEALLOCATE (map_send_size)
     409           2 :       DEALLOCATE (map_rec_size)
     410           2 :       DEALLOCATE (grid_2_mepos)
     411           2 :       DEALLOCATE (mepos_2_grid)
     412           2 :       CALL release_group_dist(gd_ia)
     413             : 
     414             :       ! release buffer matrix
     415           2 :       CALL cp_fm_release(fm_ia)
     416             : 
     417           2 :       CALL timestop(handle)
     418             : 
     419          10 :    END SUBROUTINE gamma_fm_to_dbcsr
     420             : 
     421             : ! **************************************************************************************************
     422             : !> \brief ...
     423             : !> \param para_env ...
     424             : !> \param num_entries_rec ...
     425             : !> \param num_entries_send ...
     426             : !> \param buffer_rec ...
     427             : !> \param buffer_send ...
     428             : !> \param req_array ...
     429             : !> \param do_indx ...
     430             : !> \param do_msg ...
     431             : ! **************************************************************************************************
     432         752 :    SUBROUTINE communicate_buffer(para_env, num_entries_rec, num_entries_send, buffer_rec, buffer_send, &
     433             :                                  req_array, do_indx, do_msg)
     434             : 
     435             :       TYPE(mp_para_env_type), INTENT(IN)                 :: para_env
     436             :       INTEGER, ALLOCATABLE, DIMENSION(:), INTENT(IN)     :: num_entries_rec, num_entries_send
     437             :       TYPE(integ_mat_buffer_type), ALLOCATABLE, &
     438             :          DIMENSION(:), INTENT(INOUT)                     :: buffer_rec, buffer_send
     439             :       TYPE(mp_request_type), DIMENSION(:, :), POINTER    :: req_array
     440             :       LOGICAL, INTENT(IN), OPTIONAL                      :: do_indx, do_msg
     441             : 
     442             :       CHARACTER(LEN=*), PARAMETER :: routineN = 'communicate_buffer'
     443             : 
     444             :       INTEGER                                            :: handle, imepos, rec_counter, send_counter
     445             :       LOGICAL                                            :: my_do_indx, my_do_msg
     446             : 
     447         752 :       CALL timeset(routineN, handle)
     448             : 
     449         752 :       my_do_indx = .TRUE.
     450         752 :       IF (PRESENT(do_indx)) my_do_indx = do_indx
     451         752 :       my_do_msg = .TRUE.
     452         752 :       IF (PRESENT(do_msg)) my_do_msg = do_msg
     453             : 
     454         752 :       IF (para_env%num_pe > 1) THEN
     455             : 
     456         752 :          send_counter = 0
     457         752 :          rec_counter = 0
     458             : 
     459        2256 :          DO imepos = 0, para_env%num_pe - 1
     460        2256 :             IF (num_entries_rec(imepos) > 0) THEN
     461         715 :                rec_counter = rec_counter + 1
     462         715 :                IF (my_do_indx) THEN
     463         715 :                   CALL para_env%irecv(buffer_rec(imepos)%indx, imepos, req_array(rec_counter, 3), tag=4)
     464             :                END IF
     465         715 :                IF (my_do_msg) THEN
     466         715 :                   CALL para_env%irecv(buffer_rec(imepos)%msg, imepos, req_array(rec_counter, 4), tag=7)
     467             :                END IF
     468             :             END IF
     469             :          END DO
     470             : 
     471        2256 :          DO imepos = 0, para_env%num_pe - 1
     472        2256 :             IF (num_entries_send(imepos) > 0) THEN
     473         715 :                send_counter = send_counter + 1
     474         715 :                IF (my_do_indx) THEN
     475         715 :                   CALL para_env%isend(buffer_send(imepos)%indx, imepos, req_array(send_counter, 1), tag=4)
     476             :                END IF
     477         715 :                IF (my_do_msg) THEN
     478         715 :                   CALL para_env%isend(buffer_send(imepos)%msg, imepos, req_array(send_counter, 2), tag=7)
     479             :                END IF
     480             :             END IF
     481             :          END DO
     482             : 
     483         752 :          IF (my_do_indx) THEN
     484         752 :             CALL mp_waitall(req_array(1:send_counter, 1))
     485         752 :             CALL mp_waitall(req_array(1:rec_counter, 3))
     486             :          END IF
     487             : 
     488         752 :          IF (my_do_msg) THEN
     489         752 :             CALL mp_waitall(req_array(1:send_counter, 2))
     490         752 :             CALL mp_waitall(req_array(1:rec_counter, 4))
     491             :          END IF
     492             : 
     493             :       ELSE
     494             : 
     495           0 :          buffer_rec(0)%indx(:, :) = buffer_send(0)%indx
     496           0 :          buffer_rec(0)%msg(:) = buffer_send(0)%msg
     497             : 
     498             :       END IF
     499             : 
     500         752 :       CALL timestop(handle)
     501             : 
     502         752 :    END SUBROUTINE communicate_buffer
     503             : 
     504           0 : END MODULE rpa_communication

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